Heat Transport in One-dimensional Dimer Chain

Authors Tarika K. Patel, P.N. Gajjar

Department of Physics, University School of Sciences, Gujarat University, Ahmedabad 380009, Gujarat, India

Е-mail tarikapatel1987@gmail.com
Issue Volume 11, Year 2019, Number 5
Dates Received 27 April 2019; revised manuscript received 24 October 2019; published online 25 October 2019
Citation Tarika K. Patel, P.N. Gajjar, J. Nano- Electron. Phys. 11 No 5, 05001 (2019)
DOI https://doi.org/10.21272/jnep.11(5).05001
PACS Number(s) 44.10.+i, 66.70.+f, 63.20.Ry, 02.70.–c, 05.10.Gg
Keywords Heat conduction, Interface thermal resistance, Thermal conductivity (3) , Dimer chain, Thermo-electric materials.

The thermal transport phenomenon through one-dimensional dimer chain is important for the development of a new generation of small-scale thermal devices. The heat conduction in one-dimensional two component (dimer like) structures is studied using Non Equilibrium Molecular Dynamics Simulation (NEMDS). The dimers like AB …. BA and BA …. AB are considered in the present study. We have taken total 11 layers in the structure and the each layer has 20 oscillators in it. The number of total oscillators of the whole chain is N = 220. The extreme ends of the dimer chains are connected with Langevin heat bath to keep constant temperature on both ends. The FPU-β potential is used to calculate the intermolecular potential with β = 1. The temperature profile, heat flux and thermal conductivity are studied as functions of mass of an oscillator MB (0.1, 0.2 … 0.8, 0.9) in layer B. The mass of each oscillator in layer A is kept constant as MA = 1.0, where MB < MA. The temperature gradient and interface thermal resistance at each interface are calculated for both dimer structures. The increase in mass of an oscillator of layer B leads to an increase in heat flux and thermal conductivity of the structures. It is observed that the ABABABABABA structure is more heat conductive structure than the BABABABABAB structure. Thus, ABABABABABA dimer is better thermal conductor while BABABABABAB dimer is better thermoelectric material.

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